2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid

C29H26N2O7S — CID 175525210

About 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid (PubChem CID 175525210) has the molecular formula C29H26N2O7S and a molecular weight of 546.60 g/mol. Its IUPAC name is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid
• PubChem CID: 175525210
• Molecular Formula: C29H26N2O7S
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.15
• IUPAC Name: 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid
• SMILES: CS(=O)(=O)C(=O)Cn1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21
• InChI: InChI=1S/C29H26N2O7S/c1-39(36,37)27(32)16-31-15-18(19-8-6-7-13-26(19)31)14-25(28(33)34)30-29(35)38-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-13,15,24-25H,14,16-17H2,1H3,(H,30,35)(H,33,34)
• InChIKey: KEFHOQVRKJCZCG-UHFFFAOYSA-N
• XLogP: 3.75
• TPSA: 131.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid?

The IUPAC name of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid (CID 175525210) is 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid.

What is the SMILES notation for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid?

The canonical SMILES for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid is CS(=O)(=O)C(=O)Cn1cc(CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c2ccccc21.

What is the InChIKey of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid?

The InChIKey is KEFHOQVRKJCZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O7S/c1-39(36,37)27(32)16-31-15-18(19-8-6-7-13-26(19)31)14-25(28(33)34)30-29(35)38-17-24-22-11-4-2-9-20(22)21-10-3-5-12-23(21)24/h2-13,15,24-25H,14,16-17H2,1H3,(H,30,35)(H,33,34).

What are the key properties of 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid?

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid has a molecular weight of 546.60 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[1-(2-methylsulfonyl-2-oxoethyl)indol-3-yl]propanoic acid is sourced from PubChem (CID 175525210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).